Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10909717

Structure

InChI Key ZBCYIXSZVFKXMB-UHFFFAOYSA-N
Smiles OC(C#CCN(CC)CC)C
InChI
InChI=1/C9H17NO/c1-4-10(5-2)8-6-7-9(3)11/h9,11H,4-5,8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H17NO
Molecular Weight 155.13
AlogP 0.71
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 23.47
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 10575-26-5
NORMAN SUSDAT
PubChem 114413